Record Information
Version1.0
Creation date2011-09-21 01:31:20 UTC
Update date2015-07-21 06:59:16 UTC
Primary IDFDB027879
Secondary Accession NumbersNot Available
Chemical Information
FooDB Nametrans-Tetra-dec-2-enoic acid
DescriptionIn humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. trans-tetra-dec-2-enoic acid is an intermediate in fatty acid biosynthesis. Specifically, trans-tetra-dec-2-enoic acid converted from (R)-3-Hydroxy-tetradecanoic acid via two enzymes; fatty-acid Synthase and 3- Hydroxypalmitoyl- [acyl-carrier-protein] dehydratase (EC: 2.3.1.85 and EC: 4.2.1.61). [HMDB]
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
trans-Tetra-dec-2-enoateGenerator
(e)-2-Tetradecenoic acidChEBI
(e)-Tetradec-2-enoic acidChEBI
1-Tridecenylcarboxylic acidChEBI
14:1, N-12 transChEBI
Acide trans-2-tetradecenoiqueChEBI
acido trans-2-TetradecenoicoChEBI
C14:1, N-12 transChEBI
trans-2-TetradecensaeureChEBI
trans-Tetradec-2-enoic acidChEBI
(e)-2-TetradecenoateGenerator
(e)-Tetradec-2-enoateGenerator
1-TridecenylcarboxylateGenerator
trans-Tetradec-2-enoateGenerator
2-Tetradecenoic acid, (e)-isomerMeSH, HMDB
2-Tetradecenoic acidMeSH
Acido trans-2-tetradecenoicoChEBI
trans-2-TetradecenoateGenerator
trans-2-Tetradecenoic acidChEBI
Predicted Properties
PropertyValueSource
Water Solubility0.00095 g/LALOGPS
logP6.17ALOGPS
logP5.37ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)5.03ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity68.97 m³·mol⁻¹ChemAxon
Polarizability29.47 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H26O2
IUPAC name(2E)-tetradec-2-enoic acid
InChI IdentifierInChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16)/b13-12+
InChI KeyIBYFOBGPNPINBU-OUKQBFOZSA-N
Isomeric SMILESCCCCCCCCCCC\C=C\C(O)=O
Average Molecular Weight226.355
Monoisotopic Molecular Weight226.193280076
Classification
Description belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Unsaturated fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052o-9710000000-1295693a380b8d139c98JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-05fr-9440000000-057fabc556ddc345eae7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0390000000-8648e931777c9a5c5dcfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-067i-4920000000-dfcd6f40c74f0a3f3394JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9400000000-58f5bf2295db48d81eb2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0190000000-3b8875fdd5df7ef23b0bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0059-1590000000-5c4ed7bac134834ca7eeJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054o-9510000000-3a4c6af1ba3e9176494aJSpectraViewer
ChemSpider ID4445865
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5282738
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB10732
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Fatty acid synthaseFASNP49327
Pathways
NameSMPDB LinkKEGG Link
Fatty Acid BiosynthesisSMP00456 Not Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference